2-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-2H-1,3-benzothiazole-3-carbothioamide

Systemtic Name: 2-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-2H-1,3-benzothiazole-3-carbothioamide Openeye Name: 2-(4-pyridylmethyl)-N-[3-(trifluoromethyl)phenyl]-2H-1,3-benzothiazole-3-carbothioamide CAS Name: 2-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-2H-1,3-benzothiazole-3-carbothioamide IUPAC Name: 2-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-2H-1,3-benzothiazole-3-carbothioamide Traditional Name: 2-(4-pyridylmethyl)-N-[3-(trifluoromethyl)phenyl]-2H-1,3-benzothiazole-3-carbothioamide Formula: C21H16F3N3S2 MolecularWeight: 431.49705

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N(C(S2)CC3=CC=NC=C3)C(=S)NC4=CC=CC(=C4)C(F)(F)F

Isomeric SMILES

C1=CC=C2C(=C1)N(C(S2)CC3=CC=NC=C3)C(=S)NC4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C21H16F3N3S2/c22-21(23,24)15-4-3-5-16(13-15)26-20(28)27-17-6-1-2-7-18(17)29-19(27)12-14-8-10-25-11-9-14/h1-11,13,19H,12H2,(H,26,28)